[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-methoxy-3-nitrobenzoate

C20H21N3O6 — CID 7954100

IUPAC[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-methoxy-3-nitrobenzoate
SMILESCOc1ccc(C(=O)OCC(=O)N2CCN(c3ccccc3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H21N3O6/c1-28-18-8-7-15(13-17(18)23(26)27)20(25)29-14-19(24)22-11-9-21(10-12-22)16-5-3-2-4-6-16/h2-8,13H,9-12,14H2,1H3
InChIKeyKYQCWSRCZZGAQL-UHFFFAOYSA-N
MW399.40 g/mol
LogP2.11
Rot. Bonds6

About [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-methoxy-3-nitrobenzoate

[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-methoxy-3-nitrobenzoate (PubChem CID 7954100) has the molecular formula C20H21N3O6 and a molecular weight of 399.40 g/mol. Its IUPAC name is [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-methoxy-3-nitrobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-methoxy-3-nitrobenzoate
PubChem CID7954100
Molecular FormulaC20H21N3O6
Molecular Weight399.40 g/mol
Exact Mass399.14
IUPAC Name[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-methoxy-3-nitrobenzoate
SMILESCOc1ccc(C(=O)OCC(=O)N2CCN(c3ccccc3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H21N3O6/c1-28-18-8-7-15(13-17(18)23(26)27)20(25)29-14-19(24)22-11-9-21(10-12-22)16-5-3-2-4-6-16/h2-8,13H,9-12,14H2,1H3
InChIKeyKYQCWSRCZZGAQL-UHFFFAOYSA-N
XLogP2.11
TPSA102.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 2562429
[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 16958743
[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 4-anilino-3-nitrobenzoate
CID 30792612
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 3-chloro-4,5-dimethoxybenzoate
CID 7648176
[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 9290442
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010275
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 3,5-difluorobenzoate
CID 7990009
(4-methoxy-3-nitrophenyl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone
CID 27825582
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-ethoxybenzoate
CID 17447126
ethyl 3,5-dinitro-4-(4-phenylpiperazin-1-yl)benzoate
CID 132593814
[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate
CID 7678184
[2-[2-[[2-(4-methoxy-3-nitrobenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 16796657

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-methoxy-3-nitrobenzoate?
The IUPAC name of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-methoxy-3-nitrobenzoate (CID 7954100) is [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-methoxy-3-nitrobenzoate.
What is the SMILES notation for [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-methoxy-3-nitrobenzoate?
The canonical SMILES for [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-methoxy-3-nitrobenzoate is COc1ccc(C(=O)OCC(=O)N2CCN(c3ccccc3)CC2)cc1[N+](=O)[O-].
What is the InChIKey of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-methoxy-3-nitrobenzoate?
The InChIKey is KYQCWSRCZZGAQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O6/c1-28-18-8-7-15(13-17(18)23(26)27)20(25)29-14-19(24)22-11-9-21(10-12-22)16-5-3-2-4-6-16/h2-8,13H,9-12,14H2,1H3.
What are the key properties of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-methoxy-3-nitrobenzoate?
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-methoxy-3-nitrobenzoate has a molecular weight of 399.40 g/mol, XLogP of 2.11, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-methoxy-3-nitrobenzoate is sourced from PubChem (CID 7954100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).